Available Functionalities

The below table, taken from (https://doi.org/10.1063/5.0004792) summarizes the main functionalities of the BigDFT-suite.

Feature	Cubic	Linear	Fragment
Parallelization
MPI	o	o	o
OpenMP	o	o	o
GPU	o	x	x
Pseudopotentials
GTH/HGH	o	o	o
Trouiller Martin norm-conserving	TBD	TBD	TBD
PAW	o	TBD	TBD
Boundary Conditions
Free/wire/surface/periodic	o	o	o
Non-orthorhombic cells	TBD	TBD	TBD
Electronic Structure
k-points	o	x	x
Metals	o	o	o
Spin Polarization	o	o	o
Functionals
Semi-local Functionals	o	o	o
Hybrid Functionals	o	TBD	TBD
Environments
Empirical van der Waals	o	o	o
Explicit Charges	o	o	o
External Electric Field	o	o	o
Electrostatic Embedding	o	o	o
Dynamics
Geometry Optimization	o	o	o
Molecular Dynamics	o	o	o
Post Processing
Projected Density of States	o	o	o
Charge Analysis	o	o	o
Excitations
Time-dependent DFT	o	x	x
Constrained DFT	TBD	TBD	o